ChemSpider 2D Image | 2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(4-methoxybenzyl)amino]phenol | C21H18N2O4S

2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(4-methoxybenzyl)amino]phenol

  • Molecular FormulaC21H18N2O4S
  • Average mass394.444 Da
  • Monoisotopic mass394.098724 Da
  • ChemSpider ID1256991

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(4-methoxybenzyl)amino]phenol [ACD/IUPAC Name]
2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(4-methoxybenzyl)amino]phenol [German] [ACD/IUPAC Name]
2-[(1,1-Dioxydo-1,2-benzothiazol-3-yl)(4-méthoxybenzyl)amino]phénol [French] [ACD/IUPAC Name]
3-[(2-hydroxyphenyl)[(4-methoxyphenyl)methyl]amino]-1??,2-benzothiazole-1,1-dione
663199-63-1 [RN]
Phenol, 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)[(4-methoxyphenyl)methyl]amino]- [ACD/Index Name]
2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)(4-methoxybenzyl)amino]phenol
2-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)-(4-methoxybenzyl)amino]phenol
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methyl]amino]phenol
2-[(1,1-Dioxo-1H-1λ*6*-benzo[d]isothiazol-3-yl)-(4-methoxy-benzyl)-amino]-phenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 606.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 320.7±34.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 108.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.56
    ACD/KOC (pH 5.5): 560.43
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.07
    ACD/KOC (pH 7.4): 520.14
    Polar Surface Area: 88 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 295.1±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.15E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.83
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039401 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.184E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -11.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8075
   Biowin2 (Non-Linear Model)     :   0.6375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1586
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1372
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.53E-008 Pa (1.15E-010 mm Hg)
  Log Koa (Koawin est  ): 15.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  196 
       Octanol/air (Koa) model:  309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.6657 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.694E+005
      Log Koc:  5.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.969 (BCF = 93.01)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+010  hours   (8.456E+008 days)
    Half-Life from Model Lake : 2.214E+011  hours   (9.224E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00484         1.86         1000       
   Water     12              900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.812           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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